3-[5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-(dimethylamino)-2-oxo-1-pyridinyl]-2-oxopropanoic acid

C24H28ClN5O5S — CID 118959632

About 3-[5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-(dimethylamino)-2-oxo-1-pyridinyl]-2-oxopropanoic acid

3-[5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-(dimethylamino)-2-oxo-1-pyridinyl]-2-oxopropanoic acid (PubChem CID 118959632) has the molecular formula C24H28ClN5O5S and a molecular weight of 534.04 g/mol. Its IUPAC name is 3-[5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-(dimethylamino)-2-oxo-1-pyridinyl]-2-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-(dimethylamino)-2-oxo-1-pyridinyl]-2-oxopropanoic acid
• PubChem CID: 118959632
• Molecular Formula: C24H28ClN5O5S
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.15
• IUPAC Name: 3-[5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-(dimethylamino)-2-oxo-1-pyridinyl]-2-oxopropanoic acid
• SMILES: CN(C)c1cc(=O)n(CC(=O)C(=O)O)cc1-c1cc(N(C)Cc2ccc(Cl)s2)n(C(=O)C(C)(C)C)n1
• InChI: InChI=1S/C24H28ClN5O5S/c1-24(2,3)23(35)30-20(28(6)11-14-7-8-19(25)36-14)9-16(26-30)15-12-29(13-18(31)22(33)34)21(32)10-17(15)27(4)5/h7-10,12H,11,13H2,1-6H3,(H,33,34)
• InChIKey: OEISFPFSWBHRNR-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 117.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-(dimethylamino)-2-oxo-1-pyridinyl]-2-oxopropanoic acid?

The IUPAC name of 3-[5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-(dimethylamino)-2-oxo-1-pyridinyl]-2-oxopropanoic acid (CID 118959632) is 3-[5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-(dimethylamino)-2-oxo-1-pyridinyl]-2-oxopropanoic acid.

What is the SMILES notation for 3-[5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-(dimethylamino)-2-oxo-1-pyridinyl]-2-oxopropanoic acid?

The canonical SMILES for 3-[5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-(dimethylamino)-2-oxo-1-pyridinyl]-2-oxopropanoic acid is CN(C)c1cc(=O)n(CC(=O)C(=O)O)cc1-c1cc(N(C)Cc2ccc(Cl)s2)n(C(=O)C(C)(C)C)n1.

What is the InChIKey of 3-[5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-(dimethylamino)-2-oxo-1-pyridinyl]-2-oxopropanoic acid?

The InChIKey is OEISFPFSWBHRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O5S/c1-24(2,3)23(35)30-20(28(6)11-14-7-8-19(25)36-14)9-16(26-30)15-12-29(13-18(31)22(33)34)21(32)10-17(15)27(4)5/h7-10,12H,11,13H2,1-6H3,(H,33,34).

What are the key properties of 3-[5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-(dimethylamino)-2-oxo-1-pyridinyl]-2-oxopropanoic acid?

3-[5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-(dimethylamino)-2-oxo-1-pyridinyl]-2-oxopropanoic acid has a molecular weight of 534.04 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-(dimethylamino)-2-oxo-1-pyridinyl]-2-oxopropanoic acid is sourced from PubChem (CID 118959632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).